ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C25H31N5O5 — CID 59365176

IUPACethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4n3CC)cn2)C1
InChIInChI=1S/C25H31N5O5/c1-5-30-19-8-9-21(33-3)23(34-4)18(19)13-20(30)24(31)28-16-7-10-22(26-14-16)27-17-11-12-29(15-17)25(32)35-6-2/h7-10,13-14,17H,5-6,11-12,15H2,1-4H3,(H,26,27)(H,28,31)/t17-/m0/s1
InChIKeyWTSOHDRGOCCFJP-KRWDZBQOSA-N
MW481.55 g/mol
LogP3.97
Rot. Bonds8

About ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 59365176) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID59365176
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Nameethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4n3CC)cn2)C1
InChIInChI=1S/C25H31N5O5/c1-5-30-19-8-9-21(33-3)23(34-4)18(19)13-20(30)24(31)28-16-7-10-22(26-14-16)27-17-11-12-29(15-17)25(32)35-6-2/h7-10,13-14,17H,5-6,11-12,15H2,1-4H3,(H,26,27)(H,28,31)/t17-/m0/s1
InChIKeyWTSOHDRGOCCFJP-KRWDZBQOSA-N
XLogP3.97
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 59365176) is ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4n3CC)cn2)C1.
What is the InChIKey of ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WTSOHDRGOCCFJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-5-30-19-8-9-21(33-3)23(34-4)18(19)13-20(30)24(31)28-16-7-10-22(26-14-16)27-17-11-12-29(15-17)25(32)35-6-2/h7-10,13-14,17H,5-6,11-12,15H2,1-4H3,(H,26,27)(H,28,31)/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59365176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).